Molecule

ID:101291

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀N₄
Molecular Mass
174.2025
Exact Mass
174.09054634
Charge
0
InChI
InChI=1S/C9H10N4/c10-9-4-2-1-3-8(9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
InChIKey
CBGQHZNXHUCAGE-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1Cn1cncn1
Isomeric Smiles
n1cnn(c1)Cc1c(N)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.60373175
LogD (pH = 7.4)
0.6100522
Log P
0.6101334
Molar Refractivity
63.4485
Polarizability
18.74669
Polar Surface Area
56.73
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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